ChemSpider 2D Image | 3,3-dimethyl-N-4H-1,2,4-triazol-4-yl-3,4-dihydroisoquinolin-1-amine | C13H15N5

3,3-dimethyl-N-4H-1,2,4-triazol-4-yl-3,4-dihydroisoquinolin-1-amine

  • Molecular FormulaC13H15N5
  • Average mass241.292 Da
  • Monoisotopic mass241.132751 Da
  • ChemSpider ID715494

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Isoquinolinamine, 3,4-dihydro-3,3-dimethyl-N-4H-1,2,4-triazol-4-yl- [ACD/Index Name]
3,3-Dimethyl-N-(4H-1,2,4-triazol-4-yl)-3,4-dihydro-1-isochinolinamin [German] [ACD/IUPAC Name]
3,3-Diméthyl-N-(4H-1,2,4-triazol-4-yl)-3,4-dihydro-1-isoquinoléinamine [French] [ACD/IUPAC Name]
3,3-Dimethyl-N-(4H-1,2,4-triazol-4-yl)-3,4-dihydro-1-isoquinolinamine [ACD/IUPAC Name]
3,3-dimethyl-N-(4H-1,2,4-triazol-4-yl)-3,4-dihydroisoquinolin-1-amine
3,3-dimethyl-N-4H-1,2,4-triazol-4-yl-3,4-dihydroisoquinolin-1-amine
(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-yl)-[1,2,4]triazol-4-yl-amine
3,3-dimethyl-N-(1,2,4-triazol-4-yl)-4H-isoquinolin-1-amine
3,3-dimethyl-N-4H-1,2,4-triazol-4-yl-3,4-dihydro-1-isoquinolinamine
304435-56-1 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0022227.P001 [DBID]
CBMicro_022172 [DBID]
MLS000106999 [DBID]
SMR000111374 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 406.8±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 199.8±29.6 °C
    Index of Refraction: 1.674
    Molar Refractivity: 71.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.40
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.80
    ACD/LogD (pH 7.4): 1.24
    ACD/BCF (pH 7.4): 4.89
    ACD/KOC (pH 7.4): 101.10
    Polar Surface Area: 55 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 189.6±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-006  (Modified Grain method)
    Subcooled liquid VP: 4.81E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  86.45
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  614.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.182E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -9.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5034
   Biowin2 (Non-Linear Model)     :   0.1731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3790  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0563
   Biowin6 (MITI Non-Linear Model):   0.0321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3517
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00641 Pa (4.81E-005 mm Hg)
  Log Koa (Koawin est  ): 11.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000468 
       Octanol/air (Koa) model:  0.234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0166 
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3958 E-12 cm3/molecule-sec
      Half-Life =     1.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.355 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.518E+004
      Log Koc:  4.876 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.541 (BCF = 34.73)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.372E+007  hours   (1.822E+006 days)
    Half-Life from Model Lake :  4.77E+008  hours   (1.987E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000164        34.7         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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